============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zpyB1 GLN 299 HA 0.00 -0.06 0.18 -0.75 4.36 3.72 2zpyB1 GLN 299 HB2 0.00 -0.01 0.01 -0.04 2.15 2.10 2zpyB1 GLN 299 HB3 0.00 0.01 -0.16 -0.04 2.02 1.83 2zpyB1 GLN 299 HG2 0.00 -0.00 0.03 -0.04 2.40 2.39 2zpyB1 GLN 299 HG3 0.00 0.00 -0.00 -0.04 2.39 2.35 2zpyB1 GLN 299 HE21 0.00 0.01 0.05 -0.04 6.97 6.99 2zpyB1 GLN 299 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 2zpyB1 LYS 300 H 0.00 0.16 0.09 -0.55 8.42 8.12 2zpyB1 LYS 300 HA 0.00 0.18 0.92 -0.75 4.32 4.67 2zpyB1 LYS 300 HB2 0.00 0.04 -0.06 -0.04 1.87 1.81 2zpyB1 LYS 300 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 2zpyB1 LYS 300 HG2 0.00 0.02 -0.04 -0.04 1.46 1.39 2zpyB1 LYS 300 HG3 0.00 -0.01 -0.05 -0.04 1.46 1.36 2zpyB1 LYS 300 HD2 0.00 0.04 -0.92 -0.04 1.69 0.77 2zpyB1 LYS 300 HD3 0.00 -0.03 -0.19 -0.04 1.68 1.41 2zpyB1 LYS 300 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.87 2zpyB1 LYS 300 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2zpyB1 LYS 301 H 0.00 0.30 0.12 -0.55 8.42 8.28 2zpyB1 LYS 301 HA 0.00 0.10 0.74 -0.75 4.32 4.41 2zpyB1 LYS 301 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.80 2zpyB1 LYS 301 HB3 0.00 0.04 -0.02 -0.04 1.79 1.77 2zpyB1 LYS 301 HG2 0.00 -0.10 -0.69 -0.04 1.46 0.63 2zpyB1 LYS 301 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.28 2zpyB1 LYS 301 HD2 0.00 -0.03 0.04 -0.04 1.69 1.65 2zpyB1 LYS 301 HD3 0.00 0.21 0.23 -0.04 1.68 2.07 2zpyB1 LYS 301 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2zpyB1 LYS 301 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2zpyB1 LYS 302 H 0.00 0.19 0.16 -0.55 8.42 8.22 2zpyB1 LYS 302 HA 0.00 0.21 0.95 -0.75 4.32 4.73 2zpyB1 LYS 302 HB2 0.00 0.01 -0.06 -0.04 1.87 1.79 2zpyB1 LYS 302 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 2zpyB1 LYS 302 HG2 0.00 -0.03 -0.20 -0.04 1.46 1.19 2zpyB1 LYS 302 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 2zpyB1 LYS 302 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 2zpyB1 LYS 302 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 2zpyB1 LYS 302 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.84 2zpyB1 LYS 302 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2zpyB1 LEU 303 H 0.00 0.22 0.08 -0.55 8.37 8.12 2zpyB1 LEU 303 HA 0.00 0.14 0.82 -0.75 4.35 4.55 2zpyB1 LEU 303 HB2 0.00 0.05 -0.20 -0.04 1.64 1.45 2zpyB1 LEU 303 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 2zpyB1 LEU 303 HG 0.00 0.07 -0.34 -0.04 1.64 1.34 2zpyB1 LEU 303 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2zpyB1 LEU 303 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2zpyB1 VAL 304 H 0.00 0.16 0.09 -0.55 8.24 7.94 2zpyB1 VAL 304 HA 0.00 0.04 0.59 -0.75 4.13 4.01 2zpyB1 VAL 304 HB 0.00 0.01 0.08 -0.04 2.12 2.17 2zpyB1 VAL 304 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.84 2zpyB1 VAL 304 HG23 0.00 -0.00 0.00 -0.04 0.95 0.91 2zpyB1 ILE 305 H 0.00 0.03 0.25 -0.55 8.25 7.99 2zpyB1 ILE 305 HA 0.00 0.22 0.91 -0.75 4.18 4.56 2zpyB1 ILE 305 HB 0.00 -0.06 0.12 -0.04 1.89 1.91 2zpyB1 ILE 305 HG12 0.00 0.11 -0.06 -0.04 1.49 1.50 2zpyB1 ILE 305 HG13 0.00 -0.02 -0.01 -0.04 1.21 1.14 2zpyB1 ILE 305 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.84 2zpyB1 ILE 305 HD13 0.00 0.04 -0.21 -0.04 0.88 0.67 2zpyB1 ASN 306 H 0.00 0.05 0.18 -0.55 8.53 8.22 2zpyB1 ASN 306 HA 0.00 0.21 0.69 -0.75 4.76 4.91 2zpyB1 ASN 306 HB2 0.00 -0.01 -0.01 -0.04 2.88 2.82 2zpyB1 ASN 306 HB3 0.00 -0.17 0.16 -0.04 2.79 2.74 2zpyB1 ASN 306 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 2zpyB1 ASN 306 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 2zpyB1 GLY 307 H 0.00 0.14 0.05 -0.55 8.43 8.07 2zpyB1 GLY 307 HA2 0.00 0.06 0.19 -0.51 4.01 3.75 2zpyB1 GLY 307 HA3 0.00 0.21 0.59 -0.51 4.01 4.30